2-methylthiolane-2-carboxylic acid

• ChemBase ID: 284252
• Molecular Formular: C6H10O2S
• Molecular Mass: 146.2074
• Monoisotopic Mass: 146.04015056
• SMILES: C(=O)(C1(SCCC1)C)O
• Canonical SMILES: OC(=O)C1(C)CCCS1
• InChI: InChI=1S/C6H10O2S/c1-6(5(7)8)3-2-4-9-6/h2-4H2,1H3,(H,7,8)
• InChIKey: FAWHURBCPDYMLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylthiolane-2-carboxylic acid
• IUPAC Traditional name: 2-methylthiolane-2-carboxylic acid
• Synonyms: 2-methylthiolane-2-carboxylic acid

Database IDs

• MDL Number: MFCD22378802
• PubChem SID: 180669783
• PubChem CID: 53789546

CALCULATED PROPERTIES

• Acid pKa: 4.332656
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.14292826
• LogD (pH = 7.4): -1.6020083
• Log P: 1.3369706
• Molar Refractivity: 37.1727 cm^3
• Polarizability: 14.662441 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38 - 40°C
• Hydrophobicity(logP): 1.103

Product Information

• Purity: 95%